(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide

C18H13BrN4O5 — CID 126239560

IUPAC(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)C(=O)NC(N)=O
InChIInChI=1S/C18H13BrN4O5/c19-14-3-6-16(28-10-11-1-4-15(5-2-11)23(26)27)12(8-14)7-13(9-20)17(24)22-18(21)25/h1-8H,10H2,(H3,21,22,24,25)/b13-7-
InChIKeyVIWQGRPGHMGAIG-QPEQYQDCSA-N
MW445.23 g/mol
LogP3.04
Rot. Bonds6

About (Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide

(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide (PubChem CID 126239560) has the molecular formula C18H13BrN4O5 and a molecular weight of 445.23 g/mol. Its IUPAC name is (Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
PubChem CID126239560
Molecular FormulaC18H13BrN4O5
Molecular Weight445.23 g/mol
Exact Mass444.01
IUPAC Name(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)C(=O)NC(N)=O
InChIInChI=1S/C18H13BrN4O5/c19-14-3-6-16(28-10-11-1-4-15(5-2-11)23(26)27)12(8-14)7-13(9-20)17(24)22-18(21)25/h1-8H,10H2,(H3,21,22,24,25)/b13-7-
InChIKeyVIWQGRPGHMGAIG-QPEQYQDCSA-N
XLogP3.04
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.23
LogP ≤ 53.04
H-Bond Donors ≤ 52
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

3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4667613
ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382377
4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6142997
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6114679
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4619439
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652535
3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 5034130
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
CID 6062135
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
4-bromo-2-[(E)-2-nitroethenyl]-1-[(4-nitrophenyl)methoxy]benzene
CID 126374464
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide (CID 126239560) is (Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide is N#C/C(=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)C(=O)NC(N)=O.
What is the InChIKey of (Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The InChIKey is VIWQGRPGHMGAIG-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H13BrN4O5/c19-14-3-6-16(28-10-11-1-4-15(5-2-11)23(26)27)12(8-14)7-13(9-20)17(24)22-18(21)25/h1-8H,10H2,(H3,21,22,24,25)/b13-7-.
What are the key properties of (Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide has a molecular weight of 445.23 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 126239560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).