carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid

C13H15N3O6 — CID 18622020

IUPACcarboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid
SMILESO=C(O)N(Cc1cc([N+](=O)[O-])ccc1N1CCCC1)C(=O)O
InChIInChI=1S/C13H15N3O6/c17-12(18)15(13(19)20)8-9-7-10(16(21)22)3-4-11(9)14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,17,18)(H,19,20)
InChIKeyYCNSIFSOYZMVSJ-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.35
Rot. Bonds4

About carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid

carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid (PubChem CID 18622020) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid
PubChem CID18622020
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Namecarboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid
SMILESO=C(O)N(Cc1cc([N+](=O)[O-])ccc1N1CCCC1)C(=O)O
InChIInChI=1S/C13H15N3O6/c17-12(18)15(13(19)20)8-9-7-10(16(21)22)3-4-11(9)14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,17,18)(H,19,20)
InChIKeyYCNSIFSOYZMVSJ-UHFFFAOYSA-N
XLogP2.35
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid
CID 170879305
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
CID 170335545
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 107083888
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712

Frequently Asked Questions

What is the IUPAC name of carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid?
The IUPAC name of carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid (CID 18622020) is carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid.
What is the SMILES notation for carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid?
The canonical SMILES for carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid is O=C(O)N(Cc1cc([N+](=O)[O-])ccc1N1CCCC1)C(=O)O.
What is the InChIKey of carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid?
The InChIKey is YCNSIFSOYZMVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c17-12(18)15(13(19)20)8-9-7-10(16(21)22)3-4-11(9)14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,17,18)(H,19,20).
What are the key properties of carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid?
carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid has a molecular weight of 309.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid is sourced from PubChem (CID 18622020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).