2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid

C13H16N2O5 — CID 43656380

IUPAC2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
SMILESCOc1ccc(N(CC(=O)O)CC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-20-10-4-5-11(12(6-10)15(18)19)14(8-13(16)17)7-9-2-3-9/h4-6,9H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyMTLOXMSLTOAZLJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.90
Rot. Bonds7

About 2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid

2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid (PubChem CID 43656380) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
PubChem CID43656380
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
SMILESCOc1ccc(N(CC(=O)O)CC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-20-10-4-5-11(12(6-10)15(18)19)14(8-13(16)17)7-9-2-3-9/h4-6,9H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyMTLOXMSLTOAZLJ-UHFFFAOYSA-N
XLogP1.90
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
CID 54900187
2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid
CID 43656320
2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 43656324
2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061197
2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid
CID 66078529
ethyl 2-(N-cyclopropyl-4-methoxy-2-nitroanilino)acetate
CID 62004608
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432
2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106535979
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642746
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 63955404

Frequently Asked Questions

What is the IUPAC name of 2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid?
The IUPAC name of 2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid (CID 43656380) is 2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid is COc1ccc(N(CC(=O)O)CC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid?
The InChIKey is MTLOXMSLTOAZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-10-4-5-11(12(6-10)15(18)19)14(8-13(16)17)7-9-2-3-9/h4-6,9H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid?
2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid is sourced from PubChem (CID 43656380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).