4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide

C14H16N4O4 — CID 3458795

IUPAC4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
SMILESC=CCNC(=O)CC(C)=NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O4/c1-3-8-15-13(19)9-10(2)16-17-14(20)11-4-6-12(7-5-11)18(21)22/h3-7H,1,8-9H2,2H3,(H,15,19)(H,17,20)
InChIKeyVUCBSFHUAHKSPF-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.39
Rot. Bonds7

About 4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide

4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide (PubChem CID 3458795) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
PubChem CID3458795
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
SMILESC=CCNC(=O)CC(C)=NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O4/c1-3-8-15-13(19)9-10(2)16-17-14(20)11-4-6-12(7-5-11)18(21)22/h3-7H,1,8-9H2,2H3,(H,15,19)(H,17,20)
InChIKeyVUCBSFHUAHKSPF-UHFFFAOYSA-N
XLogP1.39
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669
N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide
CID 4925773
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 5044458
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 5331274
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
CID 171979184
N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide
CID 9015021
N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide?
The IUPAC name of 4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide (CID 3458795) is 4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide is C=CCNC(=O)CC(C)=NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide?
The InChIKey is VUCBSFHUAHKSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-3-8-15-13(19)9-10(2)16-17-14(20)11-4-6-12(7-5-11)18(21)22/h3-7H,1,8-9H2,2H3,(H,15,19)(H,17,20).
What are the key properties of 4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide?
4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide has a molecular weight of 304.31 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 3458795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).