3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide

C21H17N3O5 — CID 57271931

IUPAC3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide
SMILESO=C(N[C@H]1CCCc2ccc3ccccc3c21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O5/c25-21(15-10-16(23(26)27)12-17(11-15)24(28)29)22-19-7-3-5-14-9-8-13-4-1-2-6-18(13)20(14)19/h1-2,4,6,8-12,19H,3,5,7H2,(H,22,25)/t19-/m0/s1
InChIKeyVUXHWLMAPJVPNQ-IBGZPJMESA-N
MW391.38 g/mol
LogP4.46
Rot. Bonds4

About 3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide

3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide (PubChem CID 57271931) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide
PubChem CID57271931
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide
SMILESO=C(N[C@H]1CCCc2ccc3ccccc3c21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O5/c25-21(15-10-16(23(26)27)12-17(11-15)24(28)29)22-19-7-3-5-14-9-8-13-4-1-2-6-18(13)20(14)19/h1-2,4,6,8-12,19H,3,5,7H2,(H,22,25)/t19-/m0/s1
InChIKeyVUXHWLMAPJVPNQ-IBGZPJMESA-N
XLogP4.46
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.46
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

3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene
CID 174783250
3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide
CID 174783251
N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide
CID 102375695
N-[(3R)-3-[3-[hydroxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide
CID 139212137
N-[(3R,4S)-3-[3-[methoxy(dimethyl)silyl]propyl]-1,2,3,4-tetrahydrophenanthren-4-yl]-3-methyl-5-nitrobenzamide
CID 59112276
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440
4-amino-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7550785
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide
CID 60572063
2-(dimethylamino)-5-nitro-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7550783
2-chloro-4-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2468990

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide?
The IUPAC name of 3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide (CID 57271931) is 3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide is O=C(N[C@H]1CCCc2ccc3ccccc3c21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide?
The InChIKey is VUXHWLMAPJVPNQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17N3O5/c25-21(15-10-16(23(26)27)12-17(11-15)24(28)29)22-19-7-3-5-14-9-8-13-4-1-2-6-18(13)20(14)19/h1-2,4,6,8-12,19H,3,5,7H2,(H,22,25)/t19-/m0/s1.
What are the key properties of 3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide?
3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide has a molecular weight of 391.38 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(4S)-1,2,3,4-tetrahydrophenanthren-4-yl]benzamide is sourced from PubChem (CID 57271931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).