3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one

C20H17N3O3 — CID 3130557

IUPAC3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one
SMILESCNc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H17N3O3/c1-21-19-13-17(23(25)26)8-9-18(19)22-11-10-20(24)16-7-6-14-4-2-3-5-15(14)12-16/h2-13,21-22H,1H3
InChIKeyQCUXBVWCBUKQHD-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.60
Rot. Bonds6

About 3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one

3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 3130557) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one
PubChem CID3130557
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one
SMILESCNc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H17N3O3/c1-21-19-13-17(23(25)26)8-9-18(19)22-11-10-20(24)16-7-6-14-4-2-3-5-15(14)12-16/h2-13,21-22H,1H3
InChIKeyQCUXBVWCBUKQHD-UHFFFAOYSA-N
XLogP4.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one
CID 5348394
(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one
CID 2246969
1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2851012
(Z)-1-(4-methoxyphenyl)-3-(2-methyl-5-nitroanilino)prop-2-en-1-one
CID 18531457
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2849249
(Z)-3-(4-acetylanilino)-1-naphthalen-2-ylprop-2-en-1-one
CID 5345610
N-(2-chloro-4-nitrophenyl)naphthalene-2-carboxamide
CID 21212432
N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 1370056
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
(E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one
CID 46867974
(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 23629010

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of 3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one (CID 3130557) is 3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one is CNc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is QCUXBVWCBUKQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-21-19-13-17(23(25)26)8-9-18(19)22-11-10-20(24)16-7-6-14-4-2-3-5-15(14)12-16/h2-13,21-22H,1H3.
What are the key properties of 3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one?
3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 347.37 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 3130557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).