1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid

C11H13N3O4 — CID 113312206

IUPAC1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(NCC2(C(=O)O)CC2)n1
InChIInChI=1S/C11H13N3O4/c1-7-2-3-8(14(17)18)9(13-7)12-6-11(4-5-11)10(15)16/h2-3H,4-6H2,1H3,(H,12,13)(H,15,16)
InChIKeyKYMZMJFMQZUVIS-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.57
Rot. Bonds5

About 1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113312206) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113312206
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(NCC2(C(=O)O)CC2)n1
InChIInChI=1S/C11H13N3O4/c1-7-2-3-8(14(17)18)9(13-7)12-6-11(4-5-11)10(15)16/h2-3H,4-6H2,1H3,(H,12,13)(H,15,16)
InChIKeyKYMZMJFMQZUVIS-UHFFFAOYSA-N
XLogP1.57
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
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

1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433255
6-methyl-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]pyridin-2-amine
CID 113260898
2-[[2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetyl]amino]acetic acid
CID 81131544
N-tert-butyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 81333468
6-[(6-methyl-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918195
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312185
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941
4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 81131671
[4-[(6-methyl-3-nitro-2-pyridinyl)amino]oxan-4-yl]methanol
CID 106299450
N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid
CID 175490829
2-[(6-methyl-3-nitro-2-pyridinyl)amino]-1-phenylethanol
CID 81138787

Frequently Asked Questions

What is the IUPAC name of 1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 113312206) is 1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid is Cc1ccc([N+](=O)[O-])c(NCC2(C(=O)O)CC2)n1.
What is the InChIKey of 1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KYMZMJFMQZUVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-7-2-3-8(14(17)18)9(13-7)12-6-11(4-5-11)10(15)16/h2-3H,4-6H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113312206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).