2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid

C11H13N3O4 — CID 43656324

IUPAC2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c15-11(16)7-13(6-8-1-2-8)9-3-4-12-5-10(9)14(17)18/h3-5,8H,1-2,6-7H2,(H,15,16)
InChIKeyQBLHUAPHXQVTSZ-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.29
Rot. Bonds6

About 2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid

2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid (PubChem CID 43656324) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid
PubChem CID43656324
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c15-11(16)7-13(6-8-1-2-8)9-3-4-12-5-10(9)14(17)18/h3-5,8H,1-2,6-7H2,(H,15,16)
InChIKeyQBLHUAPHXQVTSZ-UHFFFAOYSA-N
XLogP1.29
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 63064145
2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid
CID 43656320
2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
CID 43656380
3-nitro-N-(piperidin-4-ylmethyl)-N-propylpyridin-4-amine
CID 79719980
2-[cyclopropylmethyl(pyridin-4-yl)amino]acetic acid
CID 43656331
2-[2-hydroxyethyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 61234932
2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid
CID 66078529
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid
CID 104507417
N,N-dibenzyl-3-nitropyridin-4-amine
CID 69170535
2-[benzyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 62115116
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629
4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid
CID 66235774

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid (CID 43656324) is 2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid is O=C(O)CN(CC1CC1)c1ccncc1[N+](=O)[O-].
What is the InChIKey of 2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid?
The InChIKey is QBLHUAPHXQVTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-11(16)7-13(6-8-1-2-8)9-3-4-12-5-10(9)14(17)18/h3-5,8H,1-2,6-7H2,(H,15,16).
What are the key properties of 2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid?
2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid has a molecular weight of 251.24 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid is sourced from PubChem (CID 43656324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).