2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C19H29N5O7 — CID 138673497

IUPAC2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCNCCN(CC(=O)O)CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1
InChIInChI=1S/C19H29N5O7/c25-17-2-1-16(24(30)31)11-15(17)12-23-9-7-21(13-18(26)27)5-3-20-4-6-22(8-10-23)14-19(28)29/h1-2,11,20,25H,3-10,12-14H2,(H,26,27)(H,28,29)
InChIKeyVXHDHGOOTOCMLP-UHFFFAOYSA-N
MW439.47 g/mol
LogP-0.52
Rot. Bonds7

About 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 138673497) has the molecular formula C19H29N5O7 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID138673497
Molecular FormulaC19H29N5O7
Molecular Weight439.47 g/mol
Exact Mass439.21
IUPAC Name2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCNCCN(CC(=O)O)CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1
InChIInChI=1S/C19H29N5O7/c25-17-2-1-16(24(30)31)11-15(17)12-23-9-7-21(13-18(26)27)5-3-20-4-6-22(8-10-23)14-19(28)29/h1-2,11,20,25H,3-10,12-14H2,(H,26,27)(H,28,29)
InChIKeyVXHDHGOOTOCMLP-UHFFFAOYSA-N
XLogP-0.52
TPSA159.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate
CID 139159274
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673436
2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 107744735
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
CID 118993451
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 782645
methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate
CID 155737281
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione
CID 177404429
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
4-nitro-2-(piperidin-4-ylmethyl)phenol
CID 117344886
2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061405

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 138673497) is 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCNCCN(CC(=O)O)CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is VXHDHGOOTOCMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O7/c25-17-2-1-16(24(30)31)11-15(17)12-23-9-7-21(13-18(26)27)5-3-20-4-6-22(8-10-23)14-19(28)29/h1-2,11,20,25H,3-10,12-14H2,(H,26,27)(H,28,29).
What are the key properties of 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 439.47 g/mol, XLogP of -0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 138673497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).