2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid

C15H16N4O5 — CID 108845414

IUPAC2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\Nc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H16N4O5/c1-9(2)13(15(21)22)18-14(20)10(7-16)8-17-11-5-3-4-6-12(11)19(23)24/h3-6,8-9,13,17H,1-2H3,(H,18,20)(H,21,22)/b10-8-
InChIKeyACRGQQOKLKZGQM-NTMALXAHSA-N
MW332.32 g/mol
LogP1.64
Rot. Bonds7

About 2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 108845414) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID108845414
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\Nc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H16N4O5/c1-9(2)13(15(21)22)18-14(20)10(7-16)8-17-11-5-3-4-6-12(11)19(23)24/h3-6,8-9,13,17H,1-2H3,(H,18,20)(H,21,22)/b10-8-
InChIKeyACRGQQOKLKZGQM-NTMALXAHSA-N
XLogP1.64
TPSA145.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846160
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845687
2-[[(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845559
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108854356
4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845787
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108849144
(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108816487
2-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845574
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 108845414) is 2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)/C(C#N)=C\Nc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is ACRGQQOKLKZGQM-NTMALXAHSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-9(2)13(15(21)22)18-14(20)10(7-16)8-17-11-5-3-4-6-12(11)19(23)24/h3-6,8-9,13,17H,1-2H3,(H,18,20)(H,21,22)/b10-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 332.32 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108845414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).