[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone

C19H16N2O4 — CID 9026379

IUPAC[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESC[C@@H](Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C19H16N2O4/c1-13(18-8-5-11-25-18)20-16-10-9-15(12-17(16)21(23)24)19(22)14-6-3-2-4-7-14/h2-13,20H,1H3/t13-/m1/s1
InChIKeyPPZSKSCHUJOXKN-CYBMUJFWSA-N
MW336.35 g/mol
LogP4.59
Rot. Bonds6

About [4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone

[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone (PubChem CID 9026379) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is [4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone
PubChem CID9026379
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESC[C@@H](Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C19H16N2O4/c1-13(18-8-5-11-25-18)20-16-10-9-15(12-17(16)21(23)24)19(22)14-6-3-2-4-7-14/h2-13,20H,1H3/t13-/m1/s1
InChIKeyPPZSKSCHUJOXKN-CYBMUJFWSA-N
XLogP4.59
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[1-(furan-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 78969781
[4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 41037889
[3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone
CID 133374521
[4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone
CID 42943765
4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 9482035
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452
2-(4-benzoyl-2-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 133476248
1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone
CID 97346178
[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 24541699
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-(furan-2-yl)ethyl]-2-nitroaniline
CID 9026431
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone (CID 9026379) is [4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone is C[C@@H](Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1ccco1.
What is the InChIKey of [4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is PPZSKSCHUJOXKN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-13(18-8-5-11-25-18)20-16-10-9-15(12-17(16)21(23)24)19(22)14-6-3-2-4-7-14/h2-13,20H,1H3/t13-/m1/s1.
What are the key properties of [4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone?
[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 336.35 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 9026379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).