N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide

C24H17N3O5 — CID 19101008

IUPACN-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide
SMILESCC(=O)N(C(C)=O)C1=C(C#N)C(c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2O1
InChIInChI=1S/C24H17N3O5/c1-14(28)26(15(2)29)24-21(13-25)22(17-7-5-8-18(12-17)27(30)31)20-11-10-16-6-3-4-9-19(16)23(20)32-24/h3-12,22H,1-2H3
InChIKeyUZLDAOIRJMPDOO-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.40
Rot. Bonds3

About N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide

N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide (PubChem CID 19101008) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide
PubChem CID19101008
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC NameN-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide
SMILESCC(=O)N(C(C)=O)C1=C(C#N)C(c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2O1
InChIInChI=1S/C24H17N3O5/c1-14(28)26(15(2)29)24-21(13-25)22(17-7-5-8-18(12-17)27(30)31)20-11-10-16-6-3-4-9-19(16)23(20)32-24/h3-12,22H,1-2H3
InChIKeyUZLDAOIRJMPDOO-UHFFFAOYSA-N
XLogP4.40
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 40548919
1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole
CID 22071269
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile
CID 155569436
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 2862253
(4S)-5-acetyl-2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1358071
(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 7012371
diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate
CID 139068029
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 102516616
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19122051

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide?
The IUPAC name of N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide (CID 19101008) is N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide.
What is the SMILES notation for N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide?
The canonical SMILES for N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide is CC(=O)N(C(C)=O)C1=C(C#N)C(c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2O1.
What is the InChIKey of N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide?
The InChIKey is UZLDAOIRJMPDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5/c1-14(28)26(15(2)29)24-21(13-25)22(17-7-5-8-18(12-17)27(30)31)20-11-10-16-6-3-4-9-19(16)23(20)32-24/h3-12,22H,1-2H3.
What are the key properties of N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide?
N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide has a molecular weight of 427.42 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide is sourced from PubChem (CID 19101008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).