2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C22H31N5O10 — CID 10075529

IUPAC2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)Oc2cccc([N+](=O)[O-])c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H31N5O10/c28-19(29)13-23-4-6-24(14-20(30)31)8-10-26(11-9-25(7-5-23)15-21(32)33)16-22(34)37-18-3-1-2-17(12-18)27(35)36/h1-3,12H,4-11,13-16H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyPWTPPVZYIHSHAY-UHFFFAOYSA-N
MW525.52 g/mol
LogP-1.02
Rot. Bonds10

About 2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 10075529) has the molecular formula C22H31N5O10 and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID10075529
Molecular FormulaC22H31N5O10
Molecular Weight525.52 g/mol
Exact Mass525.21
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)Oc2cccc([N+](=O)[O-])c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H31N5O10/c28-19(29)13-23-4-6-24(14-20(30)31)8-10-26(11-9-25(7-5-23)15-21(32)33)16-22(34)37-18-3-1-2-17(12-18)27(35)36/h1-3,12H,4-11,13-16H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyPWTPPVZYIHSHAY-UHFFFAOYSA-N
XLogP-1.02
TPSA194.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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(3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2827911
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CID 4810664
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
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(3-nitrophenyl) 2-(2-chlorophenoxy)acetate
CID 4810670

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 10075529) is 2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)Oc2cccc([N+](=O)[O-])c2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is PWTPPVZYIHSHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O10/c28-19(29)13-23-4-6-24(14-20(30)31)8-10-26(11-9-25(7-5-23)15-21(32)33)16-22(34)37-18-3-1-2-17(12-18)27(35)36/h1-3,12H,4-11,13-16H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 525.52 g/mol, XLogP of -1.02, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 10075529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).