2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

C15H16BrN3O3 — CID 108845687

IUPAC2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H16BrN3O3/c1-9(2)13(15(21)22)19-14(20)10(7-17)8-18-12-6-4-3-5-11(12)16/h3-6,8-9,13,18H,1-2H3,(H,19,20)(H,21,22)/b10-8-
InChIKeyNFQVYLHVZTYHFA-NTMALXAHSA-N
MW366.22 g/mol
LogP2.49
Rot. Bonds6

About 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 108845687) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID108845687
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H16BrN3O3/c1-9(2)13(15(21)22)19-14(20)10(7-17)8-18-12-6-4-3-5-11(12)16/h3-6,8-9,13,18H,1-2H3,(H,19,20)(H,21,22)/b10-8-
InChIKeyNFQVYLHVZTYHFA-NTMALXAHSA-N
XLogP2.49
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844941
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845714
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845414
2-[[(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845559
2-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845574
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845747
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845728
(Z)-3-(2-bromoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847552
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855375
2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845440
(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
CID 108818839
2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845430

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (CID 108845687) is 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)/C(C#N)=C\Nc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is NFQVYLHVZTYHFA-NTMALXAHSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-9(2)13(15(21)22)19-14(20)10(7-17)8-18-12-6-4-3-5-11(12)16/h3-6,8-9,13,18H,1-2H3,(H,19,20)(H,21,22)/b10-8-.
What are the key properties of 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 366.22 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108845687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).